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Theoretical investigation of sulfur adsorption on FE (100)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Process Science.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7788-6127
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Process Science.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Process Science.
2009 (English)In: TMS 2009 138TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 3: GENERAL PAPER SELECTIONS, WARRENDALE: MINERALS, METALS & MATERIALS SOC , 2009, 523-528 p.Conference paper, Published paper (Refereed)
Abstract [en]

The electronic and structural properties of atomic sulfur adsorbed on the iron surface (100) are examined by using density functional theory (DFT). The sulfur coverage is considered from a quarter of one monolayer (ML) to a full monolayer, and the adsorption energy and work function are calculated for three different adsorption sites of sulfur. Our calculated results indicate that the most likely site for S adsorption is the hollow site on Fe (100), which is agreement with experiment. In addition, at 1 ML coverage, the work function increased after the S adsorption on the Fe (100) surface, which implies that charge transfer from the surface to sulfur has taken place. The results are in agreement with previous theoretical work.

Place, publisher, year, edition, pages
WARRENDALE: MINERALS, METALS & MATERIALS SOC , 2009. 523-528 p.
Keyword [en]
Iron surface, Adsorption, Sulfur, Work function
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-31215ISI: 000264675200065Scopus ID: 2-s2.0-70349443564ISBN: 978-0-87339-740-7 (print)OAI: oai:DiVA.org:kth-31215DiVA: diva2:406248
Conference
138th TMS Annual Meeting and Exhibition, San Francisco, CA, FEB 15-19, 2009
Note
QC 20110325Available from: 2011-03-25 Created: 2011-03-11 Last updated: 2011-03-25Bibliographically approved

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Delin, Anna

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